5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline

C17H20ClNO2 — CID 39438999

IUPAC5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2N)c1C
InChIInChI=1S/C17H20ClNO2/c1-11-4-5-12(2)17(13(11)3)21-9-8-20-16-7-6-14(18)10-15(16)19/h4-7,10H,8-9,19H2,1-3H3
InChIKeyMDHCNJYXSKOZSV-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.31
Rot. Bonds5

About 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline

5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline (PubChem CID 39438999) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline.

Molecular Properties

Compound Name5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
PubChem CID39438999
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
SMILESCc1ccc(C)c(OCCOc2ccc(Cl)cc2N)c1C
InChIInChI=1S/C17H20ClNO2/c1-11-4-5-12(2)17(13(11)3)21-9-8-20-16-7-6-14(18)10-15(16)19/h4-7,10H,8-9,19H2,1-3H3
InChIKeyMDHCNJYXSKOZSV-UHFFFAOYSA-N
XLogP4.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20994270
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]aniline
CID 39399760
4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 79582428
2-[2-(2,5-dichlorophenoxy)ethoxy]-5-methylaniline
CID 39452114
5-chloro-2-[2-(4-chlorophenoxy)ethoxy]aniline
CID 39418964
2-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39439031
5-chloro-2-decoxyaniline
CID 55187694
5-chloro-2-(2-methylsulfonylethoxy)aniline
CID 56828923
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103176787
3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
6-[2-(2-amino-4-methylphenoxy)ethoxy]-3-chloro-2,4-dimethylaniline
CID 42646928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
The IUPAC name of 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline (CID 39438999) is 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline.
What is the SMILES notation for 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
The canonical SMILES for 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline is Cc1ccc(C)c(OCCOc2ccc(Cl)cc2N)c1C.
What is the InChIKey of 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
The InChIKey is MDHCNJYXSKOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-11-4-5-12(2)17(13(11)3)21-9-8-20-16-7-6-14(18)10-15(16)19/h4-7,10H,8-9,19H2,1-3H3.
What are the key properties of 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline?
5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline has a molecular weight of 305.81 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline is sourced from PubChem (CID 39438999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).